[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C24H18ClF5N2O3S — CID 70683379

IUPAC[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1cnccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H18ClF5N2O3S/c25-15-1-4-17(5-2-15)36(34,35)23(20-13-16(26)3-6-21(20)27)8-11-32(12-9-23)22(33)18-14-31-10-7-19(18)24(28,29)30/h1-7,10,13-14H,8-9,11-12H2
InChIKeyHYTKOCHTQJLXCL-UHFFFAOYSA-N
MW544.93 g/mol
LogP5.64
Rot. Bonds4

About [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 70683379) has the molecular formula C24H18ClF5N2O3S and a molecular weight of 544.93 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID70683379
Molecular FormulaC24H18ClF5N2O3S
Molecular Weight544.93 g/mol
Exact Mass544.06
IUPAC Name[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1cnccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H18ClF5N2O3S/c25-15-1-4-17(5-2-15)36(34,35)23(20-13-16(26)3-6-21(20)27)8-11-32(12-9-23)22(33)18-14-31-10-7-19(18)24(28,29)30/h1-7,10,13-14H,8-9,11-12H2
InChIKeyHYTKOCHTQJLXCL-UHFFFAOYSA-N
XLogP5.64
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.93
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 70683379) is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1cnccc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is HYTKOCHTQJLXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF5N2O3S/c25-15-1-4-17(5-2-15)36(34,35)23(20-13-16(26)3-6-21(20)27)8-11-32(12-9-23)22(33)18-14-31-10-7-19(18)24(28,29)30/h1-7,10,13-14H,8-9,11-12H2.
What are the key properties of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 544.93 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 70683379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).